2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid

C12H13NO5 — CID 114343291

IUPAC2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cccc(O)c1O)C1CC1
InChIInChI=1S/C12H13NO5/c14-9-3-1-2-8(11(9)17)12(18)13(6-10(15)16)7-4-5-7/h1-3,7,14,17H,4-6H2,(H,15,16)
InChIKeyVAZSZVZBUPSBEA-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.79
Rot. Bonds4

About 2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid

2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid (PubChem CID 114343291) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid
PubChem CID114343291
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cccc(O)c1O)C1CC1
InChIInChI=1S/C12H13NO5/c14-9-3-1-2-8(11(9)17)12(18)13(6-10(15)16)7-4-5-7/h1-3,7,14,17H,4-6H2,(H,15,16)
InChIKeyVAZSZVZBUPSBEA-UHFFFAOYSA-N
XLogP0.79
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2,3-dihydroxy-N-propylbenzamide
CID 114343927
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
N,N-bis(cyclopropylmethyl)-2,3-dihydroxybenzamide
CID 114344418
2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
CID 55012787
2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
CID 114343332
3-amino-N-cyclopropyl-N-(cyclopropylmethyl)-2-hydroxybenzamide
CID 113386511
2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid
CID 54945887
2-[cyclopropyl-(3-methyl-1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 119195118
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid
CID 54946205
2-[cyclopropyl-(2,5-dimethylfuran-3-carbonyl)amino]acetic acid
CID 54945910
2-[[3-[(2-carbamoylphenoxy)methyl]benzoyl]-cyclopropylamino]acetic acid
CID 119195397

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid (CID 114343291) is 2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid is O=C(O)CN(C(=O)c1cccc(O)c1O)C1CC1.
What is the InChIKey of 2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid?
The InChIKey is VAZSZVZBUPSBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-9-3-1-2-8(11(9)17)12(18)13(6-10(15)16)7-4-5-7/h1-3,7,14,17H,4-6H2,(H,15,16).
What are the key properties of 2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid?
2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid has a molecular weight of 251.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid is sourced from PubChem (CID 114343291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).